data_platon _audit_creation_method _chemical_name_systematic _chemical_name_common? _chemical_melting_point? _chemical_formula_moiety?

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Transcription:

data_platon _audit_creation_method SHELXL-97 _chemical_name_systematic ;? ; _chemical_name_common? _chemical_melting_point? _chemical_formula_moiety? _chemical_formula_sum 'C23 H24 N O3 P' _chemical_formula_weight 393.40 loop atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_h-m P2/c loop symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 16.345(7) _cell_length_b 6.288(3) _cell_length_c 19.938(8) _cell_angle_alpha 90.00 _cell_angle_beta 96.169(7) _cell_angle_gamma 90.00 _cell_volume 2037.3(15) _cell_formula_units_z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used? _cell_measurement_theta_min? _cell_measurement_theta_max? _exptl_crystal_description block

_exptl_crystal_colour 'pale brown' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas? _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_f_000 832 _exptl_absorpt_coefficient_mu 0.158 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_t_min 0.9630 _exptl_absorpt_correction_t_max 0.9782 _exptl_absorpt_process_details 'SADABS, Sheldrick(1996)' _exptl_special_details ;? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_typemok\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean? _diffrn_standards_number 'not applicable'

_diffrn_standards_interval_count 'not applicable' _diffrn_standards_interval_time 'not applicable' _diffrn_standards_decay_% 'none' _diffrn_reflns_number 17726 _diffrn_reflns_av_r_equivalents 0.0515 _diffrn_reflns_av_sigmai/neti 0.0879 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3597 _reflns_number_gt 2999 _reflns_threshold_expression>2sigma(i) _computing_data_collection _computing_cell_refinement _computing_data_reduction _computing_structure_solution 'Bruker SMART' 'Bruker SMART' 'Bruker SAINT' 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ;

Refinement of F^2^ against ALL reflections. The weighted R-factor wr and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ >2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coeffsqd _refine_ls_matrix_type full _refine_ls_weighting_schemecalc _refine_ls_weighting_details 'calc w=1/[\s^2^(fo^2^)+(0.0000p)^2^+0.3636p] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondarydifmap _atom_sites_solution_hydrogensgeom _refine_ls_hydrogen_treatment _refine_ls_extinction_method mixed none _refine_ls_extinction_coef? _refine_ls_number_reflns 3597 _refine_ls_number_parameters 257 _refine_ls_number_restraints 0 _refine_ls_r_factor_all 0.0606 _refine_ls_r_factor_gt 0.0487 _refine_ls_wr_factor_ref 0.1315 _refine_ls_wr_factor_gt 0.1258 _refine_ls_goodness_of_fit_ref 1.099

_refine_ls_restrained_s_all 1.099 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P P 0.17767(3) 0.35988(9) -0.03709(3) 0.0407(2) Uani 1 1 d... O1 O 0.10304(8) 0.4806(3) -0.01175(7) 0.0476(4) Uani 1 1 d... O2 O 0.17001(8) 0.3970(2) -0.11500(7) 0.0467(4) Uani 1 1 d... O3 O 0.17791(11) 0.1361(3) -0.01991(10) 0.0697(5) Uani 1 1 d... N N 0.32636(11) 0.3865(3) 0.21219(9) 0.0474(5) Uani 1 1 d... C1 C 0.07430(13) 0.6796(4) -0.04283(12) 0.0511(6) Uani 1 1 d... H1A H 0.1152 0.7892-0.0313 0.061 Uiso 1 1 calcr.. H1B H 0.0239 0.7221-0.0249 0.061 Uiso 1 1 calcr.. C2 C 0.05840(12) 0.6620(4) -0.11879(12) 0.0481(6) Uani 1 1 d... C3 C 0.13832(14) 0.5945(4) -0.14476(12) 0.0545(6) Uani 1 1 d...

H3A H 0.1293 0.5781-0.1934 0.065 Uiso 1 1 calcr.. H3B H 0.1790 0.7056-0.1349 0.065 Uiso 1 1 calcr.. C4 C -0.01027(14) 0.5042(4) -0.13927(13) 0.0609(7) Uani 1 1 d... H4A H -0.0178 0.4920-0.1875 0.091 Uiso 1 1 calcr.. H4B H -0.0604 0.5532-0.1234 0.091 Uiso 1 1 calcr.. H4C H 0.0041 0.3678-0.1198 0.091 Uiso 1 1 calcr.. C5 C 0.03728(18) 0.8836(4) -0.14601(17) 0.0814(9) Uani 1 1 d... H5A H 0.0827 0.9777-0.1337 0.122 Uiso 1 1 calcr.. H5B H -0.0107 0.9351-0.1273 0.122 Uiso 1 1 calcr.. H5C H 0.0265 0.8779-0.1943 0.122 Uiso 1 1 calcr.. C6 C 0.26981(11) 0.4919(3) -0.00212(10) 0.0366(5) Uani 1 1 d... C11 C 0.29278(11) 0.4652(3) 0.07253(10) 0.0358(5) Uani 1 1 d... C12 C 0.26408(11) 0.6044(3) 0.11952(10) 0.0378(5) Uani 1 1 d... C13 C 0.22040(12) 0.7943(4) 0.10111(12) 0.0455(5) Uani 1 1 d... H13 H 0.2099 0.8311 0.0558 0.055 Uiso 1 1 calcr.. C14 C 0.19399(13) 0.9222(4) 0.14882(13) 0.0551(6) Uani 1 1 d... H14 H 0.1659 1.0469 0.1361 0.066 Uiso 1 1 calcr.. C15 C 0.20847(15) 0.8687(4) 0.21749(14) 0.0620(7) Uani 1 1 d... H15 H 0.1882 0.9558 0.2496 0.074 Uiso 1 1 calcr.. C16 C 0.25127(15) 0.6933(4) 0.23727(12) 0.0568(6) Uani 1 1 d... H16 H 0.2609 0.6614 0.2830 0.068 Uiso 1 1 calcr.. C17 C 0.28194(12) 0.5560(4) 0.18934(11) 0.0433(5) Uani 1 1 d... C18 C 0.35648(12) 0.2595(3) 0.16700(11) 0.0422(5) Uani 1 1 d... C19 C 0.40441(13) 0.0811(4) 0.19088(12) 0.0524(6) Uani 1 1 d... H19 H 0.4150 0.0591 0.2371 0.063 Uiso 1 1 calcr.. C20 C 0.43465(13) -0.0559(4) 0.14854(13) 0.0556(6) Uani 1 1 d... H20 H 0.4655-0.1720 0.1655 0.067 Uiso 1 1 calcr.. C21 C 0.42004(13) -0.0252(4) 0.07846(13) 0.0537(6) Uani 1 1 d...

H21 H 0.4417-0.1207 0.0494 0.064 Uiso 1 1 calcr.. C22 C 0.37488(12) 0.1419(4) 0.05277(11) 0.0449(5) Uani 1 1 d... H22 H 0.3657 0.1595 0.0063 0.054 Uiso 1 1 calcr.. C23 C 0.34125(11) 0.2907(3) 0.09583(10) 0.0381(5) Uani 1 1 d... C7 C 0.31608(11) 0.5839(3) -0.04310(10) 0.0387(5) Uani 1 1 d... C8 C 0.35907(12) 0.6648(4) -0.08762(10) 0.0414(5) Uani 1 1 d... C9 C 0.34656(15) 0.8877(4) -0.11270(13) 0.0559(6) Uani 1 1 d... H9A H 0.3034 0.9535-0.0909 0.084 Uiso 1 1 calcr.. H9B H 0.3316 0.8860-0.1606 0.084 Uiso 1 1 calcr.. H9C H 0.3966 0.9668-0.1027 0.084 Uiso 1 1 calcr.. C10 C 0.42310(13) 0.5338(4) -0.11799(12) 0.0569(6) Uani 1 1 d... H10A H 0.4229 0.3916-0.1005 0.085 Uiso 1 1 calcr.. H10B H 0.4764 0.5962-0.1066 0.085 Uiso 1 1 calcr.. H10C H 0.4108 0.5305-0.1662 0.085 Uiso 1 1 calcr.. loop atom_site_aniso_label _atom_site_aniso_u_11 _atom_site_aniso_u_22 _atom_site_aniso_u_33 _atom_site_aniso_u_23 _atom_site_aniso_u_13 _atom_site_aniso_u_12 P 0.0455(3) 0.0443(4) 0.0308(3) 0.0036(2) -0.0032(2) -0.0082(2) O1 0.0458(8) 0.0663(11) 0.0311(8) 0.0059(7) 0.0065(6) -0.0106(7) O2 0.0502(8) 0.0599(10) 0.0289(9) -0.0039(7) -0.0009(6) 0.0044(7) O3 0.0795(11) 0.0471(10) 0.0753(13) 0.0144(9) -0.0248(9) -0.0173(8) N 0.0507(10) 0.0645(13) 0.0268(10) 0.0031(9) 0.0031(8) -0.0016(9)

C1 0.0430(11) 0.0585(15) 0.0518(15) -0.0090(12) 0.0052(10) -0.0027(10) C2 0.0414(10) 0.0542(14) 0.0467(14) 0.0047(11) -0.0043(9) -0.0021(9) C3 0.0538(12) 0.0741(17) 0.0350(13) 0.0174(12) 0.0015(10) -0.0009(11) C4 0.0516(13) 0.0745(18) 0.0536(16) -0.0042(13) -0.0076(11) -0.0089(11) C5 0.0750(17) 0.0683(19) 0.094(2) 0.0199(17) -0.0212(16) 0.0027(14) C6 0.0407(10) 0.0414(12) 0.0276(11) 0.0008(9) 0.0041(8) -0.0025(8) C11 0.0361(9) 0.0455(12) 0.0257(11) 0.0015(9) 0.0037(8) -0.0092(8) C12 0.0381(10) 0.0456(13) 0.0300(12) 0.0000(9) 0.0054(8) -0.0072(8) C13 0.0442(11) 0.0524(14) 0.0393(13) -0.0001(10) 0.0021(9) -0.0042(9) C14 0.0510(12) 0.0571(15) 0.0577(17) -0.0059(12) 0.0082(11) 0.0038(10) C15 0.0620(14) 0.0782(19) 0.0490(16) -0.0190(14) 0.0207(12) -0.0012(13) C16 0.0607(13) 0.0766(18) 0.0349(13) -0.0046(12) 0.0140(11) -0.0046(12) C17 0.0443(10) 0.0580(14) 0.0284(12) -0.0006(10) 0.0073(9) -0.0083(10) C18 0.0399(10) 0.0553(14) 0.0307(12) 0.0061(10) 0.0002(8) -0.0041(9) C19 0.0486(12) 0.0724(17) 0.0349(13) 0.0130(12) -0.0015(10) 0.0031(11) C20 0.0454(11) 0.0626(16) 0.0572(17) 0.0095(13) -0.0011(11) 0.0069(11) C21 0.0476(12) 0.0610(16) 0.0516(16) -0.0050(12) 0.0010(11) 0.0028(10) C22 0.0440(10) 0.0550(14) 0.0349(13) -0.0042(10) -0.0001(9) -0.0030(9) C23 0.0365(9) 0.0475(13) 0.0298(11) 0.0022(9) 0.0009(8) -0.0067(8) C7 0.0416(10) 0.0437(12) 0.0299(12) -0.0026(9) 0.0002(9) -0.0009(8) C8 0.0427(10) 0.0546(14) 0.0272(11) -0.0005(10) 0.0043(9) -0.0107(9) C9 0.0644(14) 0.0596(16) 0.0450(15) 0.0040(11) 0.0116(11) -0.0124(11) C10 0.0514(12) 0.0725(17) 0.0482(15) -0.0019(12) 0.0121(11) -0.0034(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P O3 1.4484(18).? P O2 1.5624(16).? P O1 1.5657(16).? P C6 1.794(2).? O1 C1 1.452(3).? O2 C3 1.448(3).? N C18 1.337(3).? N C17 1.341(3).? C1 C2 1.513(3).? C1 H1A 0.9700.? C1 H1B 0.9700.? C2 C3 1.516(3).? C2 C4 1.520(3).? C2 C5 1.522(3).? C3 H3A 0.9700.? C3 H3B 0.9700.?

C4 H4A 0.9600.? C4 H4B 0.9600.? C4 H4C 0.9600.? C5 H5A 0.9600.? C5 H5B 0.9600.? C5 H5C 0.9600.? C6 C7 1.306(3).? C6 C11 1.505(3).? C11 C12 1.399(3).? C11 C23 1.403(3).? C12 C13 1.419(3).? C12 C17 1.424(3).? C13 C14 1.351(3).? C13 H13 0.9300.? C14 C15 1.405(4).? C14 H14 0.9300.? C15 C16 1.343(4).? C15 H15 0.9300.? C16 C17 1.419(3).? C16 H16 0.9300.? C18 C19 1.421(3).? C18 C23 1.428(3).? C19 C20 1.338(3).? C19 H19 0.9300.? C20 C21 1.405(3).? C20 H20 0.9300.? C21 C22 1.353(3).? C21 H21 0.9300.?

C22 C23 1.420(3).? C22 H22 0.9300.? C7 C8 1.294(3).? C8 C9 1.495(3).? C8 C10 1.508(3).? C9 H9A 0.9600.? C9 H9B 0.9600.? C9 H9C 0.9600.? C10 H10A 0.9600.? C10 H10B 0.9600.? C10 H10C 0.9600.? loop geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 P O2 112.22(10)..? O3 P O1 112.15(10)..? O2 P O1 105.45(8)..? O3 P C6 112.14(10)..? O2 P C6 106.95(9)..? O1 P C6 107.52(9)..? C1 O1 P 120.50(13)..? C3 O2 P 121.49(14)..?

C18 N C17 118.09(18)..? O1 C1 C2 112.13(18)..? O1 C1 H1A 109.2..? C2 C1 H1A 109.2..? O1 C1 H1B 109.2..? C2 C1 H1B 109.2..? H1A C1 H1B 107.9..? C1 C2 C3 107.49(17)..? C1 C2 C4 111.05(19)..? C3 C2 C4 111.4(2)..? C1 C2 C5 107.3(2)..? C3 C2 C5 107.8(2)..? C4 C2 C5 111.7(2)..? O2 C3 C2 112.53(18)..? O2 C3 H3A 109.1..? C2 C3 H3A 109.1..? O2 C3 H3B 109.1..? C2 C3 H3B 109.1..? H3A C3 H3B 107.8..? C2 C4 H4A 109.5..? C2 C4 H4B 109.5..? H4A C4 H4B 109.5..? C2 C4 H4C 109.5..? H4A C4 H4C 109.5..? H4B C4 H4C 109.5..? C2 C5 H5A 109.5..? C2 C5 H5B 109.5..? H5A C5 H5B 109.5..?

C2 C5 H5C 109.5..? H5A C5 H5C 109.5..? H5B C5 H5C 109.5..? C7 C6 C11 124.64(17)..? C7 C6 P 118.68(16)..? C11 C6 P 116.27(13)..? C12 C11 C23 119.05(18)..? C12 C11 C6 121.76(18)..? C23 C11 C6 119.13(18)..? C11 C12 C13 123.29(19)..? C11 C12 C17 118.20(19)..? C13 C12 C17 118.48(19)..? C14 C13 C12 120.6(2)..? C14 C13 H13 119.7..? C12 C13 H13 119.7..? C13 C14 C15 120.7(2)..? C13 C14 H14 119.6..? C15 C14 H14 119.6..? C16 C15 C14 120.7(2)..? C16 C15 H15 119.7..? C14 C15 H15 119.7..? C15 C16 C17 120.9(2)..? C15 C16 H16 119.6..? C17 C16 H16 119.6..? N C17 C16 118.2(2)..? N C17 C12 123.24(19)..? C16 C17 C12 118.6(2)..? N C18 C19 118.4(2)..?

N C18 C23 123.38(19)..? C19 C18 C23 118.2(2)..? C20 C19 C18 121.7(2)..? C20 C19 H19 119.2..? C18 C19 H19 119.2..? C19 C20 C21 120.3(2)..? C19 C20 H20 119.9..? C21 C20 H20 119.9..? C22 C21 C20 120.7(2)..? C22 C21 H21 119.6..? C20 C21 H21 119.6..? C21 C22 C23 120.9(2)..? C21 C22 H22 119.5..? C23 C22 H22 119.5..? C11 C23 C22 123.83(19)..? C11 C23 C18 117.95(19)..? C22 C23 C18 118.21(19)..? C8 C7 C6 175.2(2)..? C7 C8 C9 122.2(2)..? C7 C8 C10 120.8(2)..? C9 C8 C10 116.96(18)..? C8 C9 H9A 109.5..? C8 C9 H9B 109.5..? H9A C9 H9B 109.5..? C8 C9 H9C 109.5..? H9A C9 H9C 109.5..? H9B C9 H9C 109.5..? C8 C10 H10A 109.5..?

C8 C10 H10B 109.5..? H10A C10 H10B 109.5..? C8 C10 H10C 109.5..? H10A C10 H10C 109.5..? H10B C10 H10C 109.5..? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.299 _refine_diff_density_min -0.234 _refine_diff_density_rms 0.042

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